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(E,E)-3,5-Octadien-2-one

PubChem CID: 5352876

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Compound Synonyms (E,E)-3,5-octadien-2-one, (3E,5E)-octa-3,5-dien-2-one, 3,5-Octadien-2-one, 38284-27-4, 30086-02-3, trans,trans-3,5-Octadien-2-one, trans, trans-3,5-Octadien-2-one, 3E,5E-Octadien-2-one, 3,5-(E,E)-Octadien-2-one, trans-3,trans-5-Octadien-2-one, (E,E)-Octa-3,5-dien-2-one, Octa-3(E),5(E)-dien-2-one, DTXSID701016433, (E)-3,(E)-5-Octadien-2-one, 3,5-octadienone, 3,5-Octadien-2-one #1, SCHEMBL309595, 3,5-Octadien-2-one, #2, DTXCID70909814, CHEBI:191436, LMFA12000017, AKOS006288499, 3,5-OCTADIEN-2-ONE (E,E), EN300-1870950
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CC/C=C/C=C/C=O)C
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description Trans, trans-3,5-octadien-2-one, also known as (E)-3,(E)-5-octadien-2-one or 3,5-octadien-2-one (e,e), is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon lipid molecule. Trans, trans-3,5-octadien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Trans, trans-3,5-octadien-2-one has a fruity, grassy, and green taste.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 132.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (3E,5E)-octa-3,5-dien-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.8
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C8H12O
Prediction Swissadme 0.0
Inchi Key LWRKMRFJEUFXIB-YTXTXJHMSA-N
Silicos It Class Soluble
Fcsp3 0.375
Logs -1.257
Rotatable Bond Count 3.0
Logd 0.397
Synonyms 3,5-Octadiene-2-one, 3,5,7-Nonatrien-2-one, Hexadienylidene acetone, octa-3,5-dien-2-one, (E,E)-3,5-octadien-2-one, (E,E)-octa-3,5-dien-2-one, (E)-3,(E)-5-octadien-2-one, 3,5-(E,E)-Octadien-2-one, 3,5-octadien-2-one (e,e), Octa-3(E),5(E)-dien-2-one, trans-3,trans-5-octadien-2-one, trans,trans-3,5-octadien-2-one, (e)-3,(e)-5-Octadien-2-one, (e,e)-3,5-Octadien-2-one, (e,e)-Octa-3,5-dien-2-one, 3,5-(e,e)-Octadien-2-one, 3,5-Octadien-2-one (e,e), Octa-3(e),5(e)-dien-2-one, trans,trans-3,5-Octadien-2-one, trans-3,trans-5-Octadien-2-one, (e,e)-3,5-octadien-2-one, 3,5-octadien-2-one, octa-3(e),5(e)-dien-2-one
Esol Class Very soluble
Functional Groups C/C=C/C=C/C(C)=O
Compound Name (E,E)-3,5-Octadien-2-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 124.089
Formal Charge 0.0
Monoisotopic Mass 124.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 124.18
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.5774346
Inchi InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
Smiles CC/C=C/C=C/C(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Enones
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530
  • 4. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476
  • 6. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 7. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728
  • 8. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377
  • 9. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 10. Outgoing r'ship FOUND_IN to/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 11. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210
  • 12. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 13. Outgoing r'ship FOUND_IN to/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184
  • 14. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 15. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 16. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 17. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 18. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 19. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 21. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 22. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
  • 23. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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